N-[(3S,7S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-6-(trifluoromethyl)pyridine-3-carboxamide

C15H18F3N3O2 — CID 155510000

IUPACN-[(3S,7S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-6-(trifluoromethyl)pyridine-3-carboxamide
SMILESC[C@H]1CN2C[C@@H](NC(=O)c3ccc(C(F)(F)F)nc3)C[C@H]2CO1
InChIInChI=1S/C15H18F3N3O2/c1-9-6-21-7-11(4-12(21)8-23-9)20-14(22)10-2-3-13(19-5-10)15(16,17)18/h2-3,5,9,11-12H,4,6-8H2,1H3,(H,20,22)/t9-,11-,12-/m0/s1
InChIKeyDPBZHYLMDJSMAI-DLOVCJGASA-N
MW329.32 g/mol
LogP1.69
Rot. Bonds2

About N-[(3S,7S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-6-(trifluoromethyl)pyridine-3-carboxamide

N-[(3S,7S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-6-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 155510000) has the molecular formula C15H18F3N3O2 and a molecular weight of 329.32 g/mol. Its IUPAC name is N-[(3S,7S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-6-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(3S,7S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-6-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID155510000
Molecular FormulaC15H18F3N3O2
Molecular Weight329.32 g/mol
Exact Mass329.14
IUPAC NameN-[(3S,7S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-6-(trifluoromethyl)pyridine-3-carboxamide
SMILESC[C@H]1CN2C[C@@H](NC(=O)c3ccc(C(F)(F)F)nc3)C[C@H]2CO1
InChIInChI=1S/C15H18F3N3O2/c1-9-6-21-7-11(4-12(21)8-23-9)20-14(22)10-2-3-13(19-5-10)15(16,17)18/h2-3,5,9,11-12H,4,6-8H2,1H3,(H,20,22)/t9-,11-,12-/m0/s1
InChIKeyDPBZHYLMDJSMAI-DLOVCJGASA-N
XLogP1.69
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.32
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(3S,7S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-6-(trifluoromethyl)pyridine-3-carboxamide with MolForge

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Related Compounds

N-[(3S,7R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-4-(1,2,4-triazol-4-yl)benzamide
CID 155508732
N-[(3S,7R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-4-(difluoromethoxy)benzamide
CID 155508605
N-[(3S,7R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-methoxypyridine-4-carboxamide
CID 155498454
N-[(3S)-oxan-3-yl]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 124606510
N-[(3R,7S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-4-(phenoxymethyl)benzamide
CID 154820224
N-[(3S,7R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(2-aminoethoxy)-4-methylbenzamide
CID 154817674
N-[(3S,7S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(1,2,4-triazol-4-yl)benzamide
CID 155919644
N-[(3S,7R,8aS)-3-[2-(dimethylamino)-2-oxoethyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-6-methylpyridine-3-carboxamide
CID 155492504
N-[(3S,7R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-cyanobenzamide
CID 155505913
N-[(3R,7R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1H-pyrazolo[5,4-b]pyridine-6-carboxamide
CID 155505228
[(2S,6S)-2,6-dimethylmorpholin-4-yl]-[6-(trifluoromethyl)-3-pyridinyl]methanone
CID 51931215
N-[(3R,7R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]quinoline-4-carboxamide
CID 155498681

Frequently Asked Questions

What is the IUPAC name of N-[(3S,7S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-6-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of N-[(3S,7S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-6-(trifluoromethyl)pyridine-3-carboxamide (CID 155510000) is N-[(3S,7S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-6-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for N-[(3S,7S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-6-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for N-[(3S,7S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-6-(trifluoromethyl)pyridine-3-carboxamide is C[C@H]1CN2C[C@@H](NC(=O)c3ccc(C(F)(F)F)nc3)C[C@H]2CO1.
What is the InChIKey of N-[(3S,7S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-6-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is DPBZHYLMDJSMAI-DLOVCJGASA-N. The full InChI is InChI=1S/C15H18F3N3O2/c1-9-6-21-7-11(4-12(21)8-23-9)20-14(22)10-2-3-13(19-5-10)15(16,17)18/h2-3,5,9,11-12H,4,6-8H2,1H3,(H,20,22)/t9-,11-,12-/m0/s1.
What are the key properties of N-[(3S,7S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-6-(trifluoromethyl)pyridine-3-carboxamide?
N-[(3S,7S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-6-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 329.32 g/mol, XLogP of 1.69, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,7S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-6-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 155510000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).